Details of the Drug

General Information of Drug (ID: DMS1YN3)

Drug Name
[1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate
Synonyms [1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate; GTPL6991; CHEMBL3621354
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 509.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 20
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C20H39BrNaO6P
IUPAC Name
sodium;[(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]-hydroxyphosphinate
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(P(=O)(O)[O-])Br)O.[Na+]
InChI
InChI=1S/C20H40BrO6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26;/h18-19,22H,2-17H2,1H3,(H2,24,25,26);/q;+1/p-1/t18-,19?;/m0./s1
InChIKey
XCUPLWPVEJCIBO-HMEPSURWSA-M
Cross-matching ID
PubChem CID
23682233
ChEBI ID
CHEMBL3621354
TTD ID
D05TVG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidic acid receptor 4 (LPAR4) TT7ZMY4 LPAR4_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6991).
2 LPA and its analogs-attractive tools for elucidation of LPA biology and drug development. Curr Med Chem. 2008;15(21):2122-31.